2-methylsulfanyl-1-(oxan-4-yl)ethanone

C8H14O2S — CID 63936879

IUPAC2-methylsulfanyl-1-(oxan-4-yl)ethanone
SMILESCSCC(=O)C1CCOCC1
InChIInChI=1S/C8H14O2S/c1-11-6-8(9)7-2-4-10-5-3-7/h7H,2-6H2,1H3
InChIKeyQPZZIAHUAQWICQ-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.35
Rot. Bonds3

About 2-methylsulfanyl-1-(oxan-4-yl)ethanone

2-methylsulfanyl-1-(oxan-4-yl)ethanone (PubChem CID 63936879) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 2-methylsulfanyl-1-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name2-methylsulfanyl-1-(oxan-4-yl)ethanone
PubChem CID63936879
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name2-methylsulfanyl-1-(oxan-4-yl)ethanone
SMILESCSCC(=O)C1CCOCC1
InChIInChI=1S/C8H14O2S/c1-11-6-8(9)7-2-4-10-5-3-7/h7H,2-6H2,1H3
InChIKeyQPZZIAHUAQWICQ-UHFFFAOYSA-N
XLogP1.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1-(oxan-4-yl)ethanone?
The IUPAC name of 2-methylsulfanyl-1-(oxan-4-yl)ethanone (CID 63936879) is 2-methylsulfanyl-1-(oxan-4-yl)ethanone.
What is the SMILES notation for 2-methylsulfanyl-1-(oxan-4-yl)ethanone?
The canonical SMILES for 2-methylsulfanyl-1-(oxan-4-yl)ethanone is CSCC(=O)C1CCOCC1.
What is the InChIKey of 2-methylsulfanyl-1-(oxan-4-yl)ethanone?
The InChIKey is QPZZIAHUAQWICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-11-6-8(9)7-2-4-10-5-3-7/h7H,2-6H2,1H3.
What are the key properties of 2-methylsulfanyl-1-(oxan-4-yl)ethanone?
2-methylsulfanyl-1-(oxan-4-yl)ethanone has a molecular weight of 174.26 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1-(oxan-4-yl)ethanone is sourced from PubChem (CID 63936879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).